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000044369 084__ $$2WoS$$aBiochemical Research Methods
000044369 084__ $$2WoS$$aChemistry, Analytical
000044369 1001_ $$0P:(DE-Juel1)132269$$aSteffen, B.$$b0$$uFZJ
000044369 245__ $$aA new mathematical procedure to evaluate peaks in complex chromatograms
000044369 260__ $$aNew York, NY [u.a.]$$bScience Direct$$c2005
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000044369 440_0 $$03154$$aJournal of Chromatography A$$v1071$$x0021-9673$$y1
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000044369 520__ $$aAutomatic peak evaluation in chromatograms and subsequent quantification of compound concentrations is still a challenge in the analysis of complex samples containing hundreds or thousands of compounds. Although a number of software packages for peak evaluation exist, baseline definition and overlapping peaks of different shapes are the main reasons which prevent reliable automatic analysis of complex chromatograms. A new mathematical procedure is presented which uses peak shapes extracted from the chromatogram itself and modified by nonlinear (in fact, hyperbolic) stretching of the peak head and tail. With this approach, the peak parameters are position, height, scale of front, scale of tail, and smoothness of transition from front to tail scaling. This approach is found to give a substantially better fit than traditional analytically defined peak shapes. Together with a good peak finding heuristic and nonlinear optimization of parameters this allows a reliable automatic analysis of chromatograms with a large number of peaks, even with large groups of overlapping peaks. The analysis matches the quality of standard interactive methods, but still permits interactive refinement. This approach has been implemented and tested on a large set of data from chromatography of hydrocarbons in ambient air samples. (c) 2004 Elsevier B.V. All rights reserved.
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000044369 65320 $$2Author$$achromatography
000044369 65320 $$2Author$$aautomatic peak analysis
000044369 65320 $$2Author$$adeconvolution
000044369 65320 $$2Author$$apeak shape heuristics
000044369 65320 $$2Author$$ahyperbolic scaling
000044369 65320 $$2Author$$aoverlapping peaks
000044369 7001_ $$0P:(DE-Juel1)5055$$aMüller, K. P.$$b1$$uFZJ
000044369 7001_ $$0P:(DE-Juel1)VDB799$$aKomenda, M.$$b2$$uFZJ
000044369 7001_ $$0P:(DE-Juel1)VDB810$$aKoppmann, R.$$b3$$uFZJ
000044369 7001_ $$0P:(DE-Juel1)VDB10108$$aSchaub, A.$$b4$$uFZJ
000044369 773__ $$0PERI:(DE-600)1491247-8$$a10.1016/j.chroma.2004.11.073$$gVol. 1071$$q1071$$tJournal of chromatography / A$$v1071$$x0021-9673$$y2005
000044369 8567_ $$uhttp://dx.doi.org/10.1016/j.chroma.2004.11.073
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000044369 9201_ $$0I:(DE-Juel1)VDB62$$d31.12.2007$$gZAM$$kZAM$$lZentralinstitut für Angewandte Mathematik$$x1
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